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91-15-6

91-15-6 structural image
Product Name: Phthalonitrile
Formula: C8H4N2
Synonyms: 1,2-Benzenedicarbonitrile;Phthalonitrile
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Beige solid; [Hawley] Off-white or beige powder; [MSDSonline]
Color/Form NEEDLES FROM WATER OR PETROLEUM ETHER
Odor Slightly aromatic
Boiling Point 304.5 °C
Melting Point 138 °C
Flash Point 162 °C
Solubility Soluble in alcohol and ether
Density 1.238 g/cu cm
Vapor Pressure 0.00569 [mmHg]
LogP log Kow = 0.99
Autoignition Temperature >580 °C
Decomposition When heated to decomposition it emits toxic fumes of CN- and NOx /cyanides and nitrogen oxides/.
Heat of Combustion -4013 kJ/mole
Heat of Vaporization 67 kJ/mol
Kovats Retention Index 1304
Other Experimental Properties Specific heat = 1.30 J/g K @ 30 °C
Chemical Classes Nitrogen Compounds -> Nitriles

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Skull and Crossbones
Acute Toxicity
GHS06
GHS Hazard Statements H301:Acute toxicity,oral
H412:Hazardous to the aquatic environment, long-term hazard
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P270:Do not eat, drink or smoke when using this product.
P273:Avoid release to the environment.
P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P405:Store locked up.
P501:Dispose of contents/container to..…

COMPUTED DESCRIPTORS

Molecular Weight 128.13 g/mol
XLogP3 1
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 0
Exact Mass 128.037448136 g/mol
Monoisotopic Mass 128.037448136 g/mol
Topological Polar Surface Area 47.6 Ų
Heavy Atom Count 10
Formal Charge 0
Complexity 178
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Phthalonitrile is a chemical compound of cyanide. It is used as a precursor to phthalocyanine pigments (which are precursors to the blue dye in jeans), fluorescent brighteners, and photographic sensitizers. (L611)